USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.868 K(o=2,f=1.3) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.982 K(o=2,f=1.3) USER MOD Set 1.3: A 19 TYR OH : rot 168:sc= 0.187 USER MOD Single : A 8 THR OG1 : rot -68:sc= 1.21 USER MOD Single : A 9 SER OG : rot -33:sc= 1.21 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : B 5 HIS : no HE2:sc= 0.635 K(o=0.63,f=-2.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0471 X(o=-0.047,f=-0.046) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 10.070 -6.044 3.084 1.00 0.00 N ATOM 11 CA ILE A 2 10.265 -7.276 2.289 1.00 0.00 C ATOM 12 C ILE A 2 10.904 -7.063 0.909 1.00 0.00 C ATOM 13 O ILE A 2 11.903 -7.705 0.587 1.00 0.00 O ATOM 14 CB ILE A 2 8.937 -8.082 2.216 1.00 0.00 C ATOM 15 CG1 ILE A 2 9.070 -9.427 1.464 1.00 0.00 C ATOM 16 CG2 ILE A 2 7.717 -7.281 1.719 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.822 -9.455 -0.052 1.00 0.00 C ATOM 0 HA ILE A 2 11.009 -7.868 2.822 1.00 0.00 H new ATOM 0 HB ILE A 2 8.733 -8.313 3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.077 -9.806 1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.378 -10.132 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.840 -7.927 1.702 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.536 -6.441 2.389 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.912 -6.908 0.714 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.955 -10.471 -0.424 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.805 -9.123 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.530 -8.791 -0.549 1.00 0.00 H new ATOM 29 N VAL A 3 10.352 -6.157 0.100 1.00 0.00 N ATOM 30 CA VAL A 3 10.767 -5.980 -1.301 1.00 0.00 C ATOM 31 C VAL A 3 12.010 -5.108 -1.458 1.00 0.00 C ATOM 32 O VAL A 3 12.797 -5.317 -2.380 1.00 0.00 O ATOM 33 CB VAL A 3 9.583 -5.486 -2.153 1.00 0.00 C ATOM 34 CG1 VAL A 3 9.128 -4.059 -1.823 1.00 0.00 C ATOM 35 CG2 VAL A 3 9.863 -5.575 -3.657 1.00 0.00 C ATOM 0 H VAL A 3 9.607 -5.525 0.392 1.00 0.00 H new ATOM 0 HA VAL A 3 11.067 -6.959 -1.676 1.00 0.00 H new ATOM 0 HB VAL A 3 8.774 -6.167 -1.890 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.291 -3.786 -2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.816 -4.009 -0.780 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.953 -3.367 -1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.996 -5.214 -4.210 1.00 0.00 H new ATOM 0 HG22 VAL A 3 10.731 -4.963 -3.902 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.062 -6.612 -3.929 1.00 0.00 H new ATOM 45 N GLU A 4 12.231 -4.162 -0.549 1.00 0.00 N ATOM 46 CA GLU A 4 13.360 -3.235 -0.641 1.00 0.00 C ATOM 47 C GLU A 4 14.634 -3.789 -0.006 1.00 0.00 C ATOM 48 O GLU A 4 15.713 -3.545 -0.540 1.00 0.00 O ATOM 49 CB GLU A 4 13.004 -1.875 -0.021 1.00 0.00 C ATOM 50 CG GLU A 4 12.053 -1.083 -0.921 1.00 0.00 C ATOM 51 CD GLU A 4 11.763 0.308 -0.325 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.888 0.421 0.570 1.00 0.00 O ATOM 53 OE2 GLU A 4 12.400 1.300 -0.753 1.00 0.00 O ATOM 0 H GLU A 4 11.638 -4.015 0.268 1.00 0.00 H new ATOM 0 HA GLU A 4 13.564 -3.101 -1.703 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.542 -2.028 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 4 13.915 -1.299 0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.491 -0.974 -1.913 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.120 -1.632 -1.043 1.00 0.00 H new ATOM 60 N GLN A 5 14.562 -4.551 1.089 1.00 0.00 N ATOM 61 CA GLN A 5 15.772 -4.937 1.829 1.00 0.00 C ATOM 62 C GLN A 5 16.702 -5.871 1.033 1.00 0.00 C ATOM 63 O GLN A 5 17.918 -5.689 1.026 1.00 0.00 O ATOM 64 CB GLN A 5 15.372 -5.510 3.189 1.00 0.00 C ATOM 65 CG GLN A 5 14.611 -6.843 3.170 1.00 0.00 C ATOM 66 CD GLN A 5 14.140 -7.217 4.572 1.00 0.00 C ATOM 67 OE1 GLN A 5 13.140 -6.712 5.074 1.00 0.00 O ATOM 68 NE2 GLN A 5 14.872 -8.051 5.281 1.00 0.00 N ATOM 0 H GLN A 5 13.691 -4.910 1.481 1.00 0.00 H new ATOM 0 HA GLN A 5 16.371 -4.041 1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.276 -5.641 3.784 1.00 0.00 H new ATOM 0 HB3 GLN A 5 14.756 -4.772 3.703 1.00 0.00 H new ATOM 0 HG2 GLN A 5 13.754 -6.768 2.501 1.00 0.00 H new ATOM 0 HG3 GLN A 5 15.255 -7.629 2.776 1.00 0.00 H new ATOM 0 HE21 GLN A 5 15.704 -8.475 4.871 1.00 0.00 H new ATOM 0 HE22 GLN A 5 14.607 -8.273 6.240 1.00 0.00 H new ATOM 77 N CYS A 6 16.118 -6.807 0.286 1.00 0.00 N ATOM 78 CA CYS A 6 16.836 -7.696 -0.637 1.00 0.00 C ATOM 79 C CYS A 6 17.156 -7.042 -1.992 1.00 0.00 C ATOM 80 O CYS A 6 18.044 -7.514 -2.701 1.00 0.00 O ATOM 81 CB CYS A 6 16.036 -8.985 -0.836 1.00 0.00 C ATOM 82 SG CYS A 6 16.281 -10.228 0.458 1.00 0.00 S ATOM 0 H CYS A 6 15.112 -6.975 0.303 1.00 0.00 H new ATOM 0 HA CYS A 6 17.799 -7.921 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 6 14.976 -8.736 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.307 -9.421 -1.797 1.00 0.00 H new ATOM 87 N CYS A 7 16.459 -5.964 -2.364 1.00 0.00 N ATOM 88 CA CYS A 7 16.727 -5.216 -3.594 1.00 0.00 C ATOM 89 C CYS A 7 17.846 -4.168 -3.414 1.00 0.00 C ATOM 90 O CYS A 7 18.656 -3.954 -4.320 1.00 0.00 O ATOM 91 CB CYS A 7 15.399 -4.608 -4.063 1.00 0.00 C ATOM 92 SG CYS A 7 15.473 -3.728 -5.647 1.00 0.00 S ATOM 0 H CYS A 7 15.688 -5.584 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 7 17.111 -5.884 -4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.660 -5.405 -4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.043 -3.918 -3.298 1.00 0.00 H new ATOM 97 N THR A 8 17.936 -3.553 -2.231 1.00 0.00 N ATOM 98 CA THR A 8 18.897 -2.487 -1.882 1.00 0.00 C ATOM 99 C THR A 8 20.145 -2.989 -1.143 1.00 0.00 C ATOM 100 O THR A 8 21.146 -2.273 -1.090 1.00 0.00 O ATOM 101 CB THR A 8 18.221 -1.376 -1.055 1.00 0.00 C ATOM 102 OG1 THR A 8 17.752 -1.866 0.183 1.00 0.00 O ATOM 103 CG2 THR A 8 17.032 -0.748 -1.781 1.00 0.00 C ATOM 0 H THR A 8 17.319 -3.790 -1.454 1.00 0.00 H new ATOM 0 HA THR A 8 19.235 -2.086 -2.838 1.00 0.00 H new ATOM 0 HB THR A 8 18.992 -0.622 -0.900 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.008 -2.485 0.029 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.592 0.028 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.369 -0.309 -2.720 1.00 0.00 H new ATOM 0 HG23 THR A 8 16.285 -1.515 -1.987 1.00 0.00 H new ATOM 111 N SER A 9 20.122 -4.222 -0.627 1.00 0.00 N ATOM 112 CA SER A 9 21.277 -4.925 -0.046 1.00 0.00 C ATOM 113 C SER A 9 21.242 -6.425 -0.350 1.00 0.00 C ATOM 114 O SER A 9 20.366 -6.907 -1.068 1.00 0.00 O ATOM 115 CB SER A 9 21.371 -4.674 1.463 1.00 0.00 C ATOM 116 OG SER A 9 20.379 -5.343 2.221 1.00 0.00 O ATOM 0 H SER A 9 19.269 -4.781 -0.600 1.00 0.00 H new ATOM 0 HA SER A 9 22.173 -4.519 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.354 -4.988 1.813 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.294 -3.603 1.648 1.00 0.00 H new ATOM 0 HG SER A 9 19.553 -5.405 1.697 1.00 0.00 H new ATOM 122 N ILE A 10 22.210 -7.172 0.180 1.00 0.00 N ATOM 123 CA ILE A 10 22.330 -8.615 -0.084 1.00 0.00 C ATOM 124 C ILE A 10 21.163 -9.415 0.524 1.00 0.00 C ATOM 125 O ILE A 10 20.714 -9.161 1.646 1.00 0.00 O ATOM 126 CB ILE A 10 23.712 -9.186 0.304 1.00 0.00 C ATOM 127 CG1 ILE A 10 24.048 -8.994 1.797 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.789 -8.573 -0.610 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.343 -9.698 2.230 1.00 0.00 C ATOM 0 H ILE A 10 22.930 -6.803 0.800 1.00 0.00 H new ATOM 0 HA ILE A 10 22.258 -8.735 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 10 23.685 -10.265 0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 10 24.136 -7.928 2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.221 -9.370 2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.766 -8.973 -0.340 1.00 0.00 H new ATOM 0 HG22 ILE A 10 24.570 -8.822 -1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.795 -7.490 -0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.517 -9.520 3.291 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.252 -10.769 2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 10 26.181 -9.305 1.654 1.00 0.00 H new ATOM 141 N CYS A 11 20.687 -10.406 -0.227 1.00 0.00 N ATOM 142 CA CYS A 11 19.591 -11.298 0.156 1.00 0.00 C ATOM 143 C CYS A 11 20.122 -12.661 0.635 1.00 0.00 C ATOM 144 O CYS A 11 21.259 -13.037 0.339 1.00 0.00 O ATOM 145 CB CYS A 11 18.626 -11.420 -1.032 1.00 0.00 C ATOM 146 SG CYS A 11 16.923 -11.856 -0.589 1.00 0.00 S ATOM 0 H CYS A 11 21.065 -10.618 -1.150 1.00 0.00 H new ATOM 0 HA CYS A 11 19.047 -10.882 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 11 18.615 -10.473 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 11 19.012 -12.173 -1.719 1.00 0.00 H new ATOM 151 N SER A 12 19.311 -13.426 1.372 1.00 0.00 N ATOM 152 CA SER A 12 19.623 -14.815 1.734 1.00 0.00 C ATOM 153 C SER A 12 18.371 -15.617 2.085 1.00 0.00 C ATOM 154 O SER A 12 17.342 -15.040 2.435 1.00 0.00 O ATOM 155 CB SER A 12 20.602 -14.865 2.913 1.00 0.00 C ATOM 156 OG SER A 12 21.398 -16.030 2.774 1.00 0.00 O ATOM 0 H SER A 12 18.416 -13.100 1.736 1.00 0.00 H new ATOM 0 HA SER A 12 20.082 -15.268 0.856 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.230 -13.974 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 12 20.059 -14.885 3.858 1.00 0.00 H new ATOM 0 HG SER A 12 22.034 -16.082 3.518 1.00 0.00 H new ATOM 162 N LEU A 13 18.466 -16.949 2.062 1.00 0.00 N ATOM 163 CA LEU A 13 17.367 -17.882 2.354 1.00 0.00 C ATOM 164 C LEU A 13 16.708 -17.589 3.713 1.00 0.00 C ATOM 165 O LEU A 13 15.496 -17.711 3.844 1.00 0.00 O ATOM 166 CB LEU A 13 17.909 -19.323 2.351 1.00 0.00 C ATOM 167 CG LEU A 13 18.237 -19.918 0.967 1.00 0.00 C ATOM 168 CD1 LEU A 13 19.453 -19.294 0.279 1.00 0.00 C ATOM 169 CD2 LEU A 13 18.514 -21.415 1.115 1.00 0.00 C ATOM 0 H LEU A 13 19.338 -17.427 1.832 1.00 0.00 H new ATOM 0 HA LEU A 13 16.608 -17.756 1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 13 18.812 -19.352 2.960 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.176 -19.967 2.837 1.00 0.00 H new ATOM 0 HG LEU A 13 17.367 -19.707 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.610 -19.773 -0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 13 19.281 -18.228 0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 13 20.336 -19.436 0.902 1.00 0.00 H new ATOM 0 HD21 LEU A 13 18.746 -21.840 0.139 1.00 0.00 H new ATOM 0 HD22 LEU A 13 19.360 -21.564 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.633 -21.909 1.526 1.00 0.00 H new ATOM 181 N TYR A 14 17.485 -17.131 4.698 1.00 0.00 N ATOM 182 CA TYR A 14 16.989 -16.753 6.029 1.00 0.00 C ATOM 183 C TYR A 14 16.038 -15.543 5.994 1.00 0.00 C ATOM 184 O TYR A 14 15.089 -15.479 6.779 1.00 0.00 O ATOM 185 CB TYR A 14 18.191 -16.461 6.939 1.00 0.00 C ATOM 186 CG TYR A 14 19.218 -17.578 7.014 1.00 0.00 C ATOM 187 CD1 TYR A 14 18.861 -18.825 7.561 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.525 -17.376 6.517 1.00 0.00 C ATOM 189 CE1 TYR A 14 19.804 -19.870 7.620 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.467 -18.422 6.574 1.00 0.00 C ATOM 191 CZ TYR A 14 21.110 -19.672 7.120 1.00 0.00 C ATOM 192 OH TYR A 14 22.026 -20.680 7.171 1.00 0.00 O ATOM 0 H TYR A 14 18.492 -17.010 4.594 1.00 0.00 H new ATOM 0 HA TYR A 14 16.406 -17.587 6.419 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.685 -15.555 6.586 1.00 0.00 H new ATOM 0 HB3 TYR A 14 17.826 -16.254 7.945 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.861 -18.981 7.937 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.801 -16.421 6.094 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.528 -20.823 8.048 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.467 -18.266 6.198 1.00 0.00 H new ATOM 0 HH TYR A 14 22.872 -20.373 6.783 1.00 0.00 H new ATOM 202 N GLN A 15 16.248 -14.604 5.064 1.00 0.00 N ATOM 203 CA GLN A 15 15.332 -13.484 4.825 1.00 0.00 C ATOM 204 C GLN A 15 14.077 -13.953 4.077 1.00 0.00 C ATOM 205 O GLN A 15 12.974 -13.545 4.436 1.00 0.00 O ATOM 206 CB GLN A 15 16.040 -12.347 4.061 1.00 0.00 C ATOM 207 CG GLN A 15 17.129 -11.664 4.906 1.00 0.00 C ATOM 208 CD GLN A 15 17.749 -10.465 4.191 1.00 0.00 C ATOM 209 OE1 GLN A 15 17.168 -9.389 4.111 1.00 0.00 O ATOM 210 NE2 GLN A 15 18.942 -10.603 3.647 1.00 0.00 N ATOM 0 H GLN A 15 17.064 -14.601 4.452 1.00 0.00 H new ATOM 0 HA GLN A 15 15.018 -13.092 5.793 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.487 -12.747 3.151 1.00 0.00 H new ATOM 0 HB3 GLN A 15 15.303 -11.605 3.754 1.00 0.00 H new ATOM 0 HG2 GLN A 15 16.700 -11.337 5.853 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.910 -12.387 5.142 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.431 -11.496 3.710 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.376 -9.817 3.163 1.00 0.00 H new ATOM 219 N LEU A 16 14.209 -14.874 3.111 1.00 0.00 N ATOM 220 CA LEU A 16 13.045 -15.464 2.439 1.00 0.00 C ATOM 221 C LEU A 16 12.168 -16.262 3.430 1.00 0.00 C ATOM 222 O LEU A 16 10.948 -16.097 3.446 1.00 0.00 O ATOM 223 CB LEU A 16 13.492 -16.334 1.246 1.00 0.00 C ATOM 224 CG LEU A 16 13.968 -15.644 -0.052 1.00 0.00 C ATOM 225 CD1 LEU A 16 13.116 -14.449 -0.456 1.00 0.00 C ATOM 226 CD2 LEU A 16 15.421 -15.182 -0.017 1.00 0.00 C ATOM 0 H LEU A 16 15.108 -15.225 2.779 1.00 0.00 H new ATOM 0 HA LEU A 16 12.429 -14.653 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.302 -16.976 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.659 -16.986 0.985 1.00 0.00 H new ATOM 0 HG LEU A 16 13.863 -16.438 -0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.510 -14.016 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.088 -14.773 -0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.139 -13.701 0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.675 -14.709 -0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 16 15.556 -14.466 0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.072 -16.041 0.146 1.00 0.00 H new ATOM 238 N GLU A 17 12.761 -17.059 4.321 1.00 0.00 N ATOM 239 CA GLU A 17 12.018 -17.775 5.370 1.00 0.00 C ATOM 240 C GLU A 17 11.303 -16.814 6.336 1.00 0.00 C ATOM 241 O GLU A 17 10.186 -17.102 6.767 1.00 0.00 O ATOM 242 CB GLU A 17 12.954 -18.714 6.153 1.00 0.00 C ATOM 243 CG GLU A 17 13.340 -19.958 5.341 1.00 0.00 C ATOM 244 CD GLU A 17 14.146 -20.949 6.203 1.00 0.00 C ATOM 245 OE1 GLU A 17 15.393 -20.842 6.265 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.533 -21.852 6.826 1.00 0.00 O ATOM 0 H GLU A 17 13.767 -17.229 4.339 1.00 0.00 H new ATOM 0 HA GLU A 17 11.252 -18.367 4.870 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.857 -18.172 6.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.466 -19.023 7.077 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.440 -20.445 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.929 -19.662 4.473 1.00 0.00 H new ATOM 253 N ASN A 18 11.874 -15.637 6.617 1.00 0.00 N ATOM 254 CA ASN A 18 11.226 -14.603 7.432 1.00 0.00 C ATOM 255 C ASN A 18 9.961 -14.017 6.770 1.00 0.00 C ATOM 256 O ASN A 18 9.019 -13.645 7.470 1.00 0.00 O ATOM 257 CB ASN A 18 12.270 -13.524 7.763 1.00 0.00 C ATOM 258 CG ASN A 18 11.725 -12.460 8.699 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.580 -12.665 9.898 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.411 -11.288 8.190 1.00 0.00 N ATOM 0 H ASN A 18 12.802 -15.374 6.284 1.00 0.00 H new ATOM 0 HA ASN A 18 10.865 -15.056 8.355 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.142 -13.993 8.219 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.608 -13.053 6.840 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.047 -10.551 8.794 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.532 -11.117 7.192 1.00 0.00 H new ATOM 267 N TYR A 19 9.893 -13.982 5.430 1.00 0.00 N ATOM 268 CA TYR A 19 8.691 -13.572 4.678 1.00 0.00 C ATOM 269 C TYR A 19 7.626 -14.680 4.581 1.00 0.00 C ATOM 270 O TYR A 19 6.461 -14.403 4.294 1.00 0.00 O ATOM 271 CB TYR A 19 9.074 -13.108 3.267 1.00 0.00 C ATOM 272 CG TYR A 19 10.277 -12.193 3.130 1.00 0.00 C ATOM 273 CD1 TYR A 19 10.559 -11.201 4.096 1.00 0.00 C ATOM 274 CD2 TYR A 19 11.110 -12.333 2.003 1.00 0.00 C ATOM 275 CE1 TYR A 19 11.695 -10.381 3.949 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.244 -11.516 1.857 1.00 0.00 C ATOM 277 CZ TYR A 19 12.538 -10.540 2.829 1.00 0.00 C ATOM 278 OH TYR A 19 13.634 -9.753 2.694 1.00 0.00 O ATOM 0 H TYR A 19 10.677 -14.239 4.830 1.00 0.00 H new ATOM 0 HA TYR A 19 8.249 -12.748 5.239 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.256 -13.995 2.660 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.213 -12.597 2.836 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.905 -11.072 4.946 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.877 -13.070 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.920 -9.631 4.693 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.890 -11.636 1.000 1.00 0.00 H new ATOM 0 HH TYR A 19 14.207 -10.110 1.984 1.00 0.00 H new ATOM 288 N CYS A 20 8.011 -15.940 4.811 1.00 0.00 N ATOM 289 CA CYS A 20 7.104 -17.088 4.874 1.00 0.00 C ATOM 290 C CYS A 20 6.554 -17.328 6.297 1.00 0.00 C ATOM 291 O CYS A 20 5.409 -17.762 6.463 1.00 0.00 O ATOM 292 CB CYS A 20 7.852 -18.307 4.326 1.00 0.00 C ATOM 293 SG CYS A 20 6.805 -19.764 4.100 1.00 0.00 S ATOM 0 H CYS A 20 8.987 -16.195 4.962 1.00 0.00 H new ATOM 0 HA CYS A 20 6.223 -16.892 4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.305 -18.044 3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.666 -18.558 5.006 1.00 0.00 H new ATOM 373 N GLN B 4 24.646 -11.669 -3.340 1.00 0.00 N ATOM 374 CA GLN B 4 23.791 -11.083 -4.386 1.00 0.00 C ATOM 375 C GLN B 4 22.525 -10.396 -3.853 1.00 0.00 C ATOM 376 O GLN B 4 21.984 -10.750 -2.804 1.00 0.00 O ATOM 377 CB GLN B 4 23.473 -12.122 -5.483 1.00 0.00 C ATOM 378 CG GLN B 4 22.502 -13.238 -5.051 1.00 0.00 C ATOM 379 CD GLN B 4 22.270 -14.296 -6.135 1.00 0.00 C ATOM 380 OE1 GLN B 4 22.638 -14.160 -7.295 1.00 0.00 O ATOM 381 NE2 GLN B 4 21.642 -15.402 -5.799 1.00 0.00 N ATOM 0 HA GLN B 4 24.372 -10.277 -4.834 1.00 0.00 H new ATOM 0 HB2 GLN B 4 23.050 -11.604 -6.343 1.00 0.00 H new ATOM 0 HB3 GLN B 4 24.406 -12.579 -5.813 1.00 0.00 H new ATOM 0 HG2 GLN B 4 22.893 -13.724 -4.157 1.00 0.00 H new ATOM 0 HG3 GLN B 4 21.546 -12.792 -4.778 1.00 0.00 H new ATOM 0 HE21 GLN B 4 21.326 -15.538 -4.839 1.00 0.00 H new ATOM 0 HE22 GLN B 4 21.471 -16.124 -6.499 1.00 0.00 H new ATOM 390 N HIS B 5 22.029 -9.429 -4.623 1.00 0.00 N ATOM 391 CA HIS B 5 20.721 -8.790 -4.446 1.00 0.00 C ATOM 392 C HIS B 5 19.638 -9.587 -5.203 1.00 0.00 C ATOM 393 O HIS B 5 19.935 -10.317 -6.152 1.00 0.00 O ATOM 394 CB HIS B 5 20.774 -7.339 -4.961 1.00 0.00 C ATOM 395 CG HIS B 5 21.626 -6.358 -4.181 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.335 -5.023 -4.021 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.852 -6.568 -3.597 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.355 -4.442 -3.367 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.303 -5.349 -3.076 1.00 0.00 N ATOM 0 H HIS B 5 22.545 -9.053 -5.418 1.00 0.00 H new ATOM 0 HA HIS B 5 20.469 -8.778 -3.386 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.136 -7.358 -5.989 1.00 0.00 H new ATOM 0 HB3 HIS B 5 19.755 -6.953 -4.990 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.489 -4.554 -4.344 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.377 -7.511 -3.548 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.406 -3.394 -3.111 1.00 0.00 H new ATOM 407 N LEU B 6 18.375 -9.400 -4.818 1.00 0.00 N ATOM 408 CA LEU B 6 17.177 -9.901 -5.509 1.00 0.00 C ATOM 409 C LEU B 6 16.075 -8.835 -5.484 1.00 0.00 C ATOM 410 O LEU B 6 15.750 -8.302 -4.425 1.00 0.00 O ATOM 411 CB LEU B 6 16.668 -11.183 -4.837 1.00 0.00 C ATOM 412 CG LEU B 6 17.482 -12.457 -5.102 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.907 -13.575 -4.238 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.413 -12.912 -6.560 1.00 0.00 C ATOM 0 H LEU B 6 18.144 -8.871 -3.977 1.00 0.00 H new ATOM 0 HA LEU B 6 17.441 -10.125 -6.543 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.635 -11.015 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.643 -11.357 -5.164 1.00 0.00 H new ATOM 0 HG LEU B 6 18.524 -12.238 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.470 -14.493 -4.409 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.978 -13.296 -3.187 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.861 -13.736 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.007 -13.817 -6.687 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.377 -13.118 -6.828 1.00 0.00 H new ATOM 0 HD23 LEU B 6 17.806 -12.126 -7.205 1.00 0.00 H new ATOM 426 N CYS B 7 15.471 -8.547 -6.635 1.00 0.00 N ATOM 427 CA CYS B 7 14.422 -7.533 -6.777 1.00 0.00 C ATOM 428 C CYS B 7 13.301 -8.006 -7.715 1.00 0.00 C ATOM 429 O CYS B 7 13.515 -8.892 -8.546 1.00 0.00 O ATOM 430 CB CYS B 7 15.075 -6.229 -7.264 1.00 0.00 C ATOM 431 SG CYS B 7 14.157 -4.730 -6.828 1.00 0.00 S ATOM 0 H CYS B 7 15.699 -9.018 -7.511 1.00 0.00 H new ATOM 0 HA CYS B 7 13.945 -7.357 -5.813 1.00 0.00 H new ATOM 0 HB2 CYS B 7 16.079 -6.161 -6.846 1.00 0.00 H new ATOM 0 HB3 CYS B 7 15.183 -6.273 -8.348 1.00 0.00 H new ATOM 436 N GLY B 8 12.103 -7.424 -7.588 1.00 0.00 N ATOM 437 CA GLY B 8 10.948 -7.744 -8.436 1.00 0.00 C ATOM 438 C GLY B 8 10.569 -9.230 -8.398 1.00 0.00 C ATOM 439 O GLY B 8 10.594 -9.865 -7.343 1.00 0.00 O ATOM 0 H GLY B 8 11.906 -6.710 -6.887 1.00 0.00 H new ATOM 0 HA2 GLY B 8 10.093 -7.149 -8.116 1.00 0.00 H new ATOM 0 HA3 GLY B 8 11.169 -7.457 -9.464 1.00 0.00 H new ATOM 443 N SER B 9 10.258 -9.813 -9.558 1.00 0.00 N ATOM 444 CA SER B 9 9.876 -11.230 -9.677 1.00 0.00 C ATOM 445 C SER B 9 10.993 -12.218 -9.315 1.00 0.00 C ATOM 446 O SER B 9 10.686 -13.343 -8.925 1.00 0.00 O ATOM 447 CB SER B 9 9.347 -11.521 -11.083 1.00 0.00 C ATOM 448 OG SER B 9 10.312 -11.183 -12.068 1.00 0.00 O ATOM 0 H SER B 9 10.263 -9.316 -10.449 1.00 0.00 H new ATOM 0 HA SER B 9 9.090 -11.387 -8.939 1.00 0.00 H new ATOM 0 HB2 SER B 9 9.090 -12.577 -11.168 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.432 -10.955 -11.256 1.00 0.00 H new ATOM 0 HG SER B 9 9.953 -11.379 -12.959 1.00 0.00 H new ATOM 454 N HIS B 10 12.271 -11.822 -9.344 1.00 0.00 N ATOM 455 CA HIS B 10 13.386 -12.672 -8.894 1.00 0.00 C ATOM 456 C HIS B 10 13.342 -12.914 -7.379 1.00 0.00 C ATOM 457 O HIS B 10 13.616 -14.017 -6.906 1.00 0.00 O ATOM 458 CB HIS B 10 14.732 -12.037 -9.281 1.00 0.00 C ATOM 459 CG HIS B 10 14.833 -11.569 -10.712 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.588 -12.312 -11.846 1.00 0.00 N ATOM 461 CD2 HIS B 10 15.188 -10.310 -11.122 1.00 0.00 C ATOM 462 CE1 HIS B 10 14.784 -11.520 -12.915 1.00 0.00 C ATOM 463 NE2 HIS B 10 15.158 -10.286 -12.525 1.00 0.00 N ATOM 0 H HIS B 10 12.564 -10.904 -9.679 1.00 0.00 H new ATOM 0 HA HIS B 10 13.282 -13.636 -9.392 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.917 -11.187 -8.624 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.524 -12.762 -9.096 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.446 -9.482 -10.478 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.659 -11.830 -13.942 1.00 0.00 H new ATOM 0 HE2 HIS B 10 15.376 -9.493 -13.128 1.00 0.00 H new ATOM 471 N LEU B 11 12.948 -11.889 -6.614 1.00 0.00 N ATOM 472 CA LEU B 11 12.758 -11.967 -5.164 1.00 0.00 C ATOM 473 C LEU B 11 11.539 -12.840 -4.810 1.00 0.00 C ATOM 474 O LEU B 11 11.615 -13.660 -3.894 1.00 0.00 O ATOM 475 CB LEU B 11 12.655 -10.525 -4.627 1.00 0.00 C ATOM 476 CG LEU B 11 12.520 -10.366 -3.105 1.00 0.00 C ATOM 477 CD1 LEU B 11 13.641 -11.061 -2.336 1.00 0.00 C ATOM 478 CD2 LEU B 11 12.544 -8.883 -2.752 1.00 0.00 C ATOM 0 H LEU B 11 12.749 -10.964 -6.995 1.00 0.00 H new ATOM 0 HA LEU B 11 13.605 -12.457 -4.685 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.540 -9.977 -4.950 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.796 -10.047 -5.097 1.00 0.00 H new ATOM 0 HG LEU B 11 11.577 -10.832 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU B 11 13.493 -10.915 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.630 -12.127 -2.561 1.00 0.00 H new ATOM 0 HD13 LEU B 11 14.601 -10.638 -2.631 1.00 0.00 H new ATOM 0 HD21 LEU B 11 12.448 -8.764 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU B 11 13.486 -8.445 -3.083 1.00 0.00 H new ATOM 0 HD23 LEU B 11 11.715 -8.378 -3.247 1.00 0.00 H new ATOM 490 N VAL B 12 10.447 -12.737 -5.581 1.00 0.00 N ATOM 491 CA VAL B 12 9.269 -13.620 -5.449 1.00 0.00 C ATOM 492 C VAL B 12 9.611 -15.068 -5.820 1.00 0.00 C ATOM 493 O VAL B 12 9.204 -15.985 -5.113 1.00 0.00 O ATOM 494 CB VAL B 12 8.070 -13.129 -6.292 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.810 -13.968 -6.042 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.718 -11.669 -5.969 1.00 0.00 C ATOM 0 H VAL B 12 10.351 -12.038 -6.318 1.00 0.00 H new ATOM 0 HA VAL B 12 8.977 -13.585 -4.400 1.00 0.00 H new ATOM 0 HB VAL B 12 8.381 -13.226 -7.332 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.992 -13.588 -6.655 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.007 -15.007 -6.304 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.534 -13.905 -4.989 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.871 -11.355 -6.579 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.457 -11.582 -4.914 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.576 -11.032 -6.184 1.00 0.00 H new ATOM 506 N GLU B 13 10.397 -15.300 -6.875 1.00 0.00 N ATOM 507 CA GLU B 13 10.820 -16.641 -7.304 1.00 0.00 C ATOM 508 C GLU B 13 11.719 -17.320 -6.257 1.00 0.00 C ATOM 509 O GLU B 13 11.521 -18.495 -5.954 1.00 0.00 O ATOM 510 CB GLU B 13 11.504 -16.541 -8.678 1.00 0.00 C ATOM 511 CG GLU B 13 11.901 -17.906 -9.251 1.00 0.00 C ATOM 512 CD GLU B 13 12.406 -17.761 -10.698 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.592 -17.407 -10.904 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.620 -18.016 -11.646 1.00 0.00 O ATOM 0 H GLU B 13 10.764 -14.553 -7.465 1.00 0.00 H new ATOM 0 HA GLU B 13 9.940 -17.277 -7.398 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.832 -16.042 -9.376 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.394 -15.917 -8.590 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.678 -18.354 -8.632 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.045 -18.580 -9.225 1.00 0.00 H new ATOM 521 N ALA B 14 12.653 -16.589 -5.641 1.00 0.00 N ATOM 522 CA ALA B 14 13.460 -17.103 -4.532 1.00 0.00 C ATOM 523 C ALA B 14 12.597 -17.466 -3.311 1.00 0.00 C ATOM 524 O ALA B 14 12.787 -18.530 -2.722 1.00 0.00 O ATOM 525 CB ALA B 14 14.519 -16.066 -4.176 1.00 0.00 C ATOM 0 H ALA B 14 12.870 -15.626 -5.897 1.00 0.00 H new ATOM 0 HA ALA B 14 13.945 -18.027 -4.846 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.128 -16.436 -3.351 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.155 -15.883 -5.042 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.033 -15.136 -3.880 1.00 0.00 H new ATOM 531 N LEU B 15 11.607 -16.635 -2.968 1.00 0.00 N ATOM 532 CA LEU B 15 10.639 -16.920 -1.906 1.00 0.00 C ATOM 533 C LEU B 15 9.803 -18.179 -2.209 1.00 0.00 C ATOM 534 O LEU B 15 9.604 -19.024 -1.333 1.00 0.00 O ATOM 535 CB LEU B 15 9.756 -15.671 -1.727 1.00 0.00 C ATOM 536 CG LEU B 15 8.784 -15.728 -0.537 1.00 0.00 C ATOM 537 CD1 LEU B 15 9.430 -16.131 0.784 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.155 -14.341 -0.366 1.00 0.00 C ATOM 0 H LEU B 15 11.455 -15.736 -3.426 1.00 0.00 H new ATOM 0 HA LEU B 15 11.164 -17.138 -0.976 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.402 -14.802 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.181 -15.517 -2.640 1.00 0.00 H new ATOM 0 HG LEU B 15 8.050 -16.499 -0.769 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.674 -16.146 1.569 1.00 0.00 H new ATOM 0 HD12 LEU B 15 9.871 -17.123 0.686 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.208 -15.412 1.043 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.461 -14.357 0.474 1.00 0.00 H new ATOM 0 HD22 LEU B 15 8.938 -13.607 -0.175 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.618 -14.070 -1.275 1.00 0.00 H new ATOM 550 N TYR B 16 9.389 -18.344 -3.470 1.00 0.00 N ATOM 551 CA TYR B 16 8.683 -19.529 -3.966 1.00 0.00 C ATOM 552 C TYR B 16 9.543 -20.796 -3.831 1.00 0.00 C ATOM 553 O TYR B 16 9.061 -21.824 -3.359 1.00 0.00 O ATOM 554 CB TYR B 16 8.260 -19.294 -5.430 1.00 0.00 C ATOM 555 CG TYR B 16 6.944 -19.936 -5.839 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.783 -21.338 -5.813 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.875 -19.118 -6.260 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.557 -21.914 -6.199 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.649 -19.692 -6.642 1.00 0.00 C ATOM 560 CZ TYR B 16 4.482 -21.093 -6.609 1.00 0.00 C ATOM 561 OH TYR B 16 3.292 -21.642 -6.976 1.00 0.00 O ATOM 0 H TYR B 16 9.540 -17.639 -4.192 1.00 0.00 H new ATOM 0 HA TYR B 16 7.792 -19.688 -3.358 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.190 -18.220 -5.602 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.047 -19.671 -6.083 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.600 -21.969 -5.497 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.998 -18.045 -6.289 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.438 -22.987 -6.182 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.834 -19.059 -6.961 1.00 0.00 H new ATOM 0 HH TYR B 16 2.667 -20.930 -7.227 1.00 0.00 H new ATOM 571 N LEU B 17 10.832 -20.724 -4.176 1.00 0.00 N ATOM 572 CA LEU B 17 11.776 -21.841 -4.046 1.00 0.00 C ATOM 573 C LEU B 17 12.125 -22.165 -2.580 1.00 0.00 C ATOM 574 O LEU B 17 12.365 -23.329 -2.258 1.00 0.00 O ATOM 575 CB LEU B 17 13.047 -21.511 -4.854 1.00 0.00 C ATOM 576 CG LEU B 17 12.860 -21.545 -6.386 1.00 0.00 C ATOM 577 CD1 LEU B 17 14.094 -20.945 -7.067 1.00 0.00 C ATOM 578 CD2 LEU B 17 12.669 -22.972 -6.912 1.00 0.00 C ATOM 0 H LEU B 17 11.256 -19.879 -4.558 1.00 0.00 H new ATOM 0 HA LEU B 17 11.298 -22.737 -4.443 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.398 -20.520 -4.566 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.830 -22.219 -4.581 1.00 0.00 H new ATOM 0 HG LEU B 17 11.964 -20.967 -6.615 1.00 0.00 H new ATOM 0 HD11 LEU B 17 13.961 -20.970 -8.149 1.00 0.00 H new ATOM 0 HD12 LEU B 17 14.224 -19.913 -6.741 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.977 -21.525 -6.797 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.541 -22.947 -7.994 1.00 0.00 H new ATOM 0 HD22 LEU B 17 13.545 -23.572 -6.664 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.785 -23.414 -6.453 1.00 0.00 H new ATOM 590 N VAL B 18 12.129 -21.169 -1.685 1.00 0.00 N ATOM 591 CA VAL B 18 12.486 -21.339 -0.264 1.00 0.00 C ATOM 592 C VAL B 18 11.357 -21.962 0.572 1.00 0.00 C ATOM 593 O VAL B 18 11.662 -22.765 1.455 1.00 0.00 O ATOM 594 CB VAL B 18 13.015 -20.008 0.323 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.066 -19.985 1.853 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.447 -19.768 -0.181 1.00 0.00 C ATOM 0 H VAL B 18 11.882 -20.209 -1.927 1.00 0.00 H new ATOM 0 HA VAL B 18 13.296 -22.066 -0.213 1.00 0.00 H new ATOM 0 HB VAL B 18 12.317 -19.237 -0.004 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.447 -19.021 2.190 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.064 -20.139 2.253 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.724 -20.779 2.207 1.00 0.00 H new ATOM 0 HG21 VAL B 18 14.825 -18.832 0.229 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.088 -20.589 0.139 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.445 -19.713 -1.270 1.00 0.00 H new ATOM 606 N CYS B 19 10.076 -21.672 0.292 1.00 0.00 N ATOM 607 CA CYS B 19 8.940 -22.232 1.046 1.00 0.00 C ATOM 608 C CYS B 19 8.056 -23.206 0.238 1.00 0.00 C ATOM 609 O CYS B 19 7.158 -23.831 0.807 1.00 0.00 O ATOM 610 CB CYS B 19 8.142 -21.093 1.699 1.00 0.00 C ATOM 611 SG CYS B 19 8.097 -21.216 3.507 1.00 0.00 S ATOM 0 H CYS B 19 9.798 -21.044 -0.462 1.00 0.00 H new ATOM 0 HA CYS B 19 9.354 -22.864 1.832 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.582 -20.137 1.415 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.123 -21.102 1.313 1.00 0.00 H new ATOM 616 N GLY B 20 8.316 -23.357 -1.066 1.00 0.00 N ATOM 617 CA GLY B 20 7.726 -24.338 -1.986 1.00 0.00 C ATOM 618 C GLY B 20 6.253 -24.092 -2.324 1.00 0.00 C ATOM 619 O GLY B 20 5.895 -23.815 -3.468 1.00 0.00 O ATOM 0 H GLY B 20 8.991 -22.756 -1.539 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.302 -24.340 -2.912 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.823 -25.331 -1.548 1.00 0.00 H new ATOM 623 N GLU B 21 5.405 -24.235 -1.311 1.00 0.00 N ATOM 624 CA GLU B 21 3.930 -24.267 -1.399 1.00 0.00 C ATOM 625 C GLU B 21 3.221 -23.708 -0.143 1.00 0.00 C ATOM 626 O GLU B 21 1.988 -23.634 -0.106 1.00 0.00 O ATOM 627 CB GLU B 21 3.450 -25.716 -1.638 1.00 0.00 C ATOM 628 CG GLU B 21 3.901 -26.322 -2.976 1.00 0.00 C ATOM 629 CD GLU B 21 3.265 -27.712 -3.187 1.00 0.00 C ATOM 630 OE1 GLU B 21 3.852 -28.727 -2.737 1.00 0.00 O ATOM 631 OE2 GLU B 21 2.174 -27.800 -3.805 1.00 0.00 O ATOM 0 H GLU B 21 5.735 -24.338 -0.351 1.00 0.00 H new ATOM 0 HA GLU B 21 3.663 -23.620 -2.235 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.816 -26.345 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.361 -25.737 -1.592 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.619 -25.660 -3.794 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.988 -26.407 -2.995 1.00 0.00 H new ATOM 638 N ARG B 22 3.971 -23.322 0.903 1.00 0.00 N ATOM 639 CA ARG B 22 3.451 -22.975 2.243 1.00 0.00 C ATOM 640 C ARG B 22 2.551 -21.724 2.282 1.00 0.00 C ATOM 641 O ARG B 22 1.723 -21.597 3.184 1.00 0.00 O ATOM 642 CB ARG B 22 4.673 -22.823 3.168 1.00 0.00 C ATOM 643 CG ARG B 22 4.386 -22.556 4.657 1.00 0.00 C ATOM 644 CD ARG B 22 3.501 -23.612 5.338 1.00 0.00 C ATOM 645 NE ARG B 22 4.117 -24.954 5.325 1.00 0.00 N ATOM 646 CZ ARG B 22 3.546 -26.087 5.696 1.00 0.00 C ATOM 647 NH1 ARG B 22 2.324 -26.139 6.144 1.00 0.00 N ATOM 648 NH2 ARG B 22 4.203 -27.212 5.629 1.00 0.00 N ATOM 0 H ARG B 22 4.986 -23.239 0.841 1.00 0.00 H new ATOM 0 HA ARG B 22 2.787 -23.774 2.574 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.270 -23.732 3.095 1.00 0.00 H new ATOM 0 HB3 ARG B 22 5.287 -22.006 2.788 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.334 -22.497 5.191 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.905 -21.582 4.752 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.310 -23.313 6.369 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.535 -23.653 4.834 1.00 0.00 H new ATOM 0 HE ARG B 22 5.081 -25.013 4.996 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.771 -25.285 6.219 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.920 -27.034 6.420 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.164 -27.222 5.288 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.755 -28.082 5.917 1.00 0.00 H new ATOM 662 N GLY B 23 2.703 -20.817 1.317 1.00 0.00 N ATOM 663 CA GLY B 23 2.095 -19.479 1.320 1.00 0.00 C ATOM 664 C GLY B 23 2.958 -18.485 2.106 1.00 0.00 C ATOM 665 O GLY B 23 3.495 -18.816 3.167 1.00 0.00 O ATOM 0 H GLY B 23 3.268 -20.994 0.486 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.973 -19.129 0.295 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.099 -19.529 1.760 1.00 0.00 H new ATOM 669 N PHE B 24 3.141 -17.283 1.560 1.00 0.00 N ATOM 670 CA PHE B 24 4.123 -16.298 2.039 1.00 0.00 C ATOM 671 C PHE B 24 3.767 -14.854 1.643 1.00 0.00 C ATOM 672 O PHE B 24 3.019 -14.612 0.691 1.00 0.00 O ATOM 673 CB PHE B 24 5.506 -16.698 1.496 1.00 0.00 C ATOM 674 CG PHE B 24 5.533 -17.141 0.040 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.387 -16.200 -0.998 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.701 -18.503 -0.281 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.434 -16.608 -2.343 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.732 -18.917 -1.626 1.00 0.00 C ATOM 679 CZ PHE B 24 5.600 -17.968 -2.658 1.00 0.00 C ATOM 0 H PHE B 24 2.603 -16.956 0.757 1.00 0.00 H new ATOM 0 HA PHE B 24 4.123 -16.308 3.129 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.182 -15.851 1.613 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.899 -17.507 2.112 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.238 -15.157 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.806 -19.232 0.509 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.343 -15.877 -3.133 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.857 -19.962 -1.866 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.626 -18.285 -3.690 1.00 0.00 H new